6-(4-aminophenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 114290
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1[nH]c(=O)ccc1c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C10H9N3O/c11-8-3-1-7(2-4-8)9-5-6-10(14)13-12-9/h1-6H,11H2,(H,13,14)
• InChIKey: GOAZSGLSVJVOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-aminophenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(4-aminophenyl)-2H-pyridazin-3-one
• Synonyms: 6-(4-aminophenyl)pyridazin-3(2{H})-one

Database IDs

• CAS Number: 24912-35-4
• MDL Number: MFCD13874716
• PubChem SID: 162099614
• PubChem CID: 10867082

CALCULATED PROPERTIES

• Acid pKa: 10.345881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52597576
• LogD (pH = 7.4): 0.5304581
• Log P: 0.5309566
• Molar Refractivity: 55.4038 cm^3
• Polarizability: 19.78669 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.37

Product Information

• Purity: 95+%